NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651368 |
6u46   |
30657 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6u46
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.948
_Stereo_assign_list.Total_e_high_states 543.751
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 PHE QD 70 no 100.0 100.0 19.025 19.032 0.007 5 4 no 0.172 0 0
1 1 PHE QE 69 no 100.0 99.9 41.718 41.766 0.048 5 4 no 0.240 0 0
1 2 VAL QG 31 no 85.0 99.7 1.362 1.367 0.005 10 5 no 0.165 0 0
1 3 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLN QB 40 no 95.0 100.0 0.074 0.074 0.000 8 4 no 0.007 0 0
1 4 GLN QE 21 no 50.0 54.8 0.003 0.006 0.003 12 12 no 0.140 0 0
1 4 GLN QG 32 no 100.0 99.8 0.455 0.456 0.001 10 6 no 0.098 0 0
1 5 HIS QB 22 no 25.0 3.8 0.001 0.038 0.037 11 0 no 0.227 0 0
1 6 LEU QB 4 no 100.0 98.9 9.138 9.240 0.101 22 10 no 0.208 0 0
1 6 LEU QD 9 no 100.0 100.0 2.478 2.478 0.000 17 5 no 0.001 0 0
1 7 CYS QB 55 no 100.0 99.9 1.838 1.840 0.001 6 1 no 0.050 0 0
1 8 GLY QA 26 no 100.0 99.0 1.624 1.640 0.016 10 3 no 0.174 0 0
1 9 SER QB 82 no 100.0 100.0 1.039 1.039 0.000 3 0 no 0.009 0 0
1 10 HIS QB 15 no 100.0 98.5 1.269 1.288 0.019 13 1 no 0.146 0 0
1 11 LEU QB 17 no 100.0 99.5 6.674 6.707 0.033 13 7 no 0.174 0 0
1 11 LEU QD 2 no 100.0 100.0 4.040 4.040 0.000 25 11 no 0.000 0 0
1 12 VAL QG 8 no 100.0 100.0 7.528 7.528 0.000 17 4 no 0.000 0 0
1 13 GLU QB 44 no 100.0 100.0 1.761 1.761 0.000 7 0 no 0.000 0 0
1 13 GLU QG 81 no 100.0 98.4 1.159 1.178 0.019 3 0 no 0.163 0 0
1 15 LEU QB 11 no 100.0 100.0 1.726 1.726 0.000 16 6 no 0.032 0 0
1 15 LEU QD 1 no 100.0 100.0 10.791 10.791 0.000 26 16 no 0.000 0 0
1 16 TYR QB 28 no 100.0 97.9 1.592 1.626 0.033 10 4 no 0.166 0 0
1 16 TYR QD 84 no 100.0 100.0 6.505 6.505 0.000 3 1 no 0.000 0 0
1 16 TYR QE 89 no 100.0 100.0 1.723 1.723 0.000 2 2 no 0.000 0 0
1 17 LEU QB 25 no 100.0 99.6 3.375 3.389 0.014 10 3 no 0.117 0 0
1 17 LEU QD 16 no 100.0 100.0 6.296 6.296 0.000 13 3 no 0.000 0 0
1 18 VAL QG 5 no 100.0 100.0 0.837 0.837 0.000 21 5 no 0.049 0 0
1 19 CYS QB 13 no 100.0 99.8 9.932 9.951 0.019 15 2 no 0.136 0 0
1 20 GLY QA 66 no 100.0 100.0 0.197 0.197 0.000 5 0 no 0.000 0 0
1 21 GLU QB 53 no 100.0 100.0 0.788 0.788 0.000 6 0 no 0.003 0 0
1 21 GLU QG 74 no 100.0 100.0 0.734 0.734 0.000 4 0 no 0.039 0 0
1 22 ARG QB 52 no 100.0 99.7 0.237 0.237 0.001 6 0 no 0.068 0 0
1 22 ARG QG 73 no 100.0 99.7 0.306 0.307 0.001 4 0 no 0.100 0 0
1 23 GLY QA 48 no 100.0 100.0 0.507 0.507 0.000 7 2 no 0.000 0 0
1 24 PHE QB 7 no 100.0 99.4 5.937 5.973 0.036 18 8 no 0.162 0 0
1 24 PHE QD 10 no 100.0 99.9 78.693 78.734 0.040 17 10 no 0.220 0 0
1 24 PHE QE 12 no 100.0 99.9 86.075 86.119 0.044 16 10 no 0.166 0 0
1 25 PHE QB 27 no 100.0 99.6 8.417 8.449 0.031 10 4 no 0.157 0 0
1 25 PHE QD 41 no 100.0 99.7 20.719 20.782 0.062 8 5 no 0.270 0 0
1 25 PHE QE 76 no 100.0 100.0 5.154 5.154 0.000 4 1 no 0.045 0 0
1 26 TYR QD 75 no 100.0 99.9 4.451 4.453 0.002 4 1 no 0.105 0 0
1 26 TYR QE 42 no 100.0 100.0 47.033 47.040 0.007 8 6 no 0.148 0 0
1 28 PRO QB 80 no 45.0 100.0 0.030 0.030 0.000 3 0 no 0.000 0 0
1 28 PRO QD 54 no 20.0 92.1 0.022 0.024 0.002 6 1 no 0.100 0 0
1 28 PRO QG 87 no 40.0 50.4 0.004 0.008 0.004 2 0 no 0.236 0 0
1 29 ARG QD 83 no 100.0 99.6 1.740 1.746 0.006 3 1 no 0.258 0 0
1 29 ARG QG 65 no 40.0 33.5 0.011 0.032 0.021 5 0 no 0.284 0 0
1 32 GLU QB 79 no 100.0 99.9 1.088 1.089 0.001 3 0 no 0.068 0 0
1 33 GLY QA 86 no 40.0 71.0 0.010 0.014 0.004 2 0 no 0.150 0 0
1 34 SER QB 67 no 100.0 96.3 0.041 0.042 0.002 5 1 no 0.142 0 0
1 35 ARG QB 64 no 100.0 99.2 1.693 1.706 0.013 5 0 no 0.213 0 0
1 35 ARG QG 46 no 100.0 99.2 2.252 2.270 0.018 7 1 no 0.253 0 0
1 36 ARG QB 72 no 70.0 90.4 0.014 0.015 0.001 4 0 no 0.070 0 0
1 36 ARG QG 51 no 75.0 95.5 0.482 0.505 0.023 6 0 no 0.279 0 0
1 37 SER QB 78 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.087 0 0
1 38 ARG QB 85 no 100.0 100.0 0.532 0.532 0.000 2 0 no 0.000 0 0
1 38 ARG QG 47 no 100.0 99.9 3.061 3.064 0.003 7 2 no 0.174 0 0
1 39 GLY QA 68 no 100.0 100.0 0.943 0.943 0.000 5 3 no 0.060 0 0
1 40 ILE QG 77 no 100.0 100.0 1.283 1.283 0.000 4 4 no 0.041 0 0
1 41 VAL QG 20 no 100.0 100.0 3.744 3.744 0.000 12 4 no 0.000 0 0
1 42 GLU QB 63 no 100.0 100.0 2.894 2.894 0.000 5 0 no 0.064 0 0
1 43 GLN QB 36 no 100.0 100.0 1.875 1.876 0.000 8 1 no 0.041 0 0
1 43 GLN QE 71 no 100.0 99.9 0.290 0.291 0.000 5 5 no 0.059 0 0
1 43 GLN QG 49 no 20.0 99.4 0.060 0.060 0.000 7 5 no 0.044 0 0
1 44 CYS QB 24 no 100.0 99.9 2.920 2.922 0.002 11 5 no 0.057 0 0
1 45 CYS QB 14 no 100.0 99.6 6.523 6.550 0.027 14 3 no 0.184 0 0
1 46 ARG QB 62 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.009 0 0
1 46 ARG QG 61 no 20.0 73.2 0.014 0.019 0.005 5 0 no 0.091 0 0
1 47 SER QB 45 no 100.0 100.0 1.487 1.487 0.000 7 1 no 0.000 0 0
1 48 ILE QG 60 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.001 0 0
1 49 CYS QB 39 no 100.0 99.9 4.262 4.268 0.005 8 4 no 0.130 0 0
1 50 SER QB 35 no 100.0 99.9 0.929 0.930 0.001 8 1 no 0.067 0 0
1 51 LEU QB 50 no 100.0 100.0 0.505 0.505 0.000 6 0 no 0.000 0 0
1 51 LEU QD 38 no 100.0 100.0 1.658 1.658 0.000 8 3 no 0.000 0 0
1 52 TYR QB 56 no 100.0 95.2 0.265 0.278 0.013 6 2 no 0.117 0 0
1 52 TYR QD 37 no 100.0 99.8 8.166 8.178 0.013 8 3 no 0.117 0 0
1 53 GLN QB 33 no 100.0 100.0 1.734 1.734 0.000 9 2 no 0.024 0 0
1 53 GLN QE 58 no 100.0 99.9 1.188 1.190 0.002 6 6 no 0.090 0 0
1 53 GLN QG 23 no 100.0 99.9 3.749 3.753 0.004 11 4 no 0.092 0 0
1 54 LEU QB 34 no 100.0 94.9 0.766 0.807 0.041 9 3 no 0.204 0 0
1 54 LEU QD 3 no 100.0 100.0 6.550 6.550 0.000 23 12 no 0.000 0 0
1 55 GLU QB 43 no 100.0 93.4 0.426 0.456 0.030 7 0 no 0.158 0 0
1 55 GLU QG 59 no 100.0 99.9 1.059 1.060 0.001 5 0 no 0.056 0 0
1 56 ASN QB 19 no 100.0 99.8 0.987 0.989 0.002 12 4 no 0.057 0 0
1 56 ASN QD 57 no 100.0 99.8 1.450 1.453 0.003 6 4 no 0.076 0 0
1 57 TYR QB 6 no 100.0 98.7 5.199 5.265 0.066 19 11 no 0.220 0 0
1 57 TYR QD 30 no 100.0 99.9 26.701 26.721 0.020 10 5 no 0.140 0 0
1 57 TYR QE 29 no 100.0 100.0 36.916 36.932 0.016 10 5 no 0.132 0 0
1 58 CYS QB 18 no 100.0 99.6 4.068 4.083 0.015 12 2 no 0.146 0 0
stop_
save_
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